2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

C20H24N8O — CID 44518996

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C20H24N8O/c21-16-7-1-2-8-17(16)26-20-23-12-15(18(22)29)19(27-20)25-13-5-3-6-14(11-13)28-10-4-9-24-28/h3-6,9-12,16-17H,1-2,7-8,21H2,(H2,22,29)(H2,23,25,26,27)/t16-,17+/m0/s1
InChIKeyKTIDKQVTUZZXRD-DLBZAZTESA-N
MW392.47 g/mol
LogP2.19
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44518996) has the molecular formula C20H24N8O and a molecular weight of 392.47 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID44518996
Molecular FormulaC20H24N8O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C20H24N8O/c21-16-7-1-2-8-17(16)26-20-23-12-15(18(22)29)19(27-20)25-13-5-3-6-14(11-13)28-10-4-9-24-28/h3-6,9-12,16-17H,1-2,7-8,21H2,(H2,22,29)(H2,23,25,26,27)/t16-,17+/m0/s1
InChIKeyKTIDKQVTUZZXRD-DLBZAZTESA-N
XLogP2.19
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (CID 44518996) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cccn2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is KTIDKQVTUZZXRD-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N8O/c21-16-7-1-2-8-17(16)26-20-23-12-15(18(22)29)19(27-20)25-13-5-3-6-14(11-13)28-10-4-9-24-28/h3-6,9-12,16-17H,1-2,7-8,21H2,(H2,22,29)(H2,23,25,26,27)/t16-,17+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 392.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44518996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).